N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 453750
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-13-15(14-24(18)16-8-11-27-12-9-16)21-19(25)17-7-6-10-22(17)3/h6-7,10,15-16,18H,4-5,8-9,11-14H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: KSZKLGATPDGZKV-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.57 cm^3
• Polarizability: 40.40337 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.840742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0108993
• LogD (pH = 7.4): -0.28568777
• Log P: 0.24312098

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -4.0